<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2111</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000009135</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.0769"
                        y3="-0.4010"
                        z3="-0.0365"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.3016"
                        y3="0.1014"
                        z3="-0.1182"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4254"
                        y3="-0.7664"
                        z3="0.0461"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2266"
                        y3="-1.8112"
                        z3="-0.0523"/>
                  <atom elementType="C" id="a5" x3="2.3240" y3="0.3705" z3="0.0621"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.7796"
                        y3="-0.2572"
                        z3="0.0662"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.5802"
                        y3="-0.2800"
                        z3="-0.0987"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0026"
                        y3="1.1162"
                        z3="-0.1766"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1620"
                        y3="-2.1395"
                        z3="0.1501"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.6187"
                        y3="1.4394"
                        z3="-0.4311"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.1239"
                        y3="-2.6516"
                        z3="0.0524"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.4795"
                        y3="-2.4170"
                        z3="-0.1706"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9202"
                        y3="1.9414"
                        z3="-0.4476"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6366"
                        y3="-1.6606"
                        z3="-0.2413"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4145"
                        y3="1.7516"
                        z3="0.3814"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.9399"
                        y3="-1.0416"
                        z3="0.3089"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.7910"
                        y3="0.4351"
                        z3="-0.0793"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.3012"
                        y3="1.6560"
                        z3="-0.1748"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6230"
                        y3="2.4577"
                        z3="0.4155"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.2285"
                        y3="-0.4983"
                        z3="0.3128"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.8128"
                        y3="1.8020"
                        z3="0.1609"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.4092"
                        y3="0.8532"
                        z3="0.0705"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.9605"
                        y3="-2.8693"
                        z3="0.2523"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.1482"
                        y3="2.1424"
                        z3="-0.7395"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.2456"
                        y3="-3.7338"
                        z3="0.0758"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.5730"
                        y3="-3.5011"
                        z3="-0.2191"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.0661"
                        y3="2.9930"
                        z3="-0.6879"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.5885"
                        y3="-2.1761"
                        z3="-0.3525"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.5374"
                        y3="2.3187"
                        z3="0.6761"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.8667"
                        y3="-2.1067"
                        z3="0.5136"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.7401"
                        y3="-0.0772"
                        z3="-0.2291"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.4604"
                        y3="2.7154"
                        z3="-0.3680"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.6243"
                        y3="3.5165"
                        z3="0.6576"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.0852"
                        y3="-1.1371"
                        z3="0.5067"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.7547"
                        y3="2.3404"
                        z3="0.1855"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.4064"
                        y3="1.2821"
                        z3="0.0704"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C 22 H 14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.23539999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H14/c1-3-7-18-15(5-1)11-14-21-20(18)13-12-17-10-9-16-6-2-4-8-19(16)22(17)21/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,12,13,11,9,10,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s5;s6;s3;s2;s4s9;s4;s8s10;s7s12;s5;s6;s7;s8;s15;s16;s17s19;s18s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2562.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000009135.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000009135</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 4 5 3 10 6 9 11 12 7 15 8 16 14 17 13 18 11 23 13 24 25 14 26 27 28 19 29 20 30 21 31 22 32 21 33 22 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4695 1.4182 1.4698 1.4293 1.4102 1.4469 1.402 1.3904 1.3967 1.4237 1.4204 1.4124 1.4214 1.3891 1.4063 1.3878 1.4063 1.3876 1.0866 1.3951 1.0851 1.0893 1.3842 1.0892 1.0885 1.0882 1.4001 1.0852 1.3985 1.0871 1.388 1.0889 1.3901 1.0886 1.3822 1.0861 1.3849 1.0861 1.0852 1.0855</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">2 2 4 1 1 3 2 2 6 1 1 11 1 1 7 3 3 8 5 5 14 6 6 13 3 3 11 2 2 13 4 4 9 4 4 14 8 8 10 7 7 12 5 5 19 6 6 20 7 7 21 8 8 22 15 15 21 16 16 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 5 5 3 10 10 6 9 9 11 12 12 7 15 15 8 16 16 14 17 17 13 18 18 11 23 23 13 24 24 9 25 25 14 26 26 10 27 27 12 28 28 19 29 29 20 30 30 21 31 31 22 32 32 21 33 33 22 34 34 19 35 35 20 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">115.9994 128.3339 115.6666 121.5741 123.2066 115.1353 121.5871 117.0928 121.297 121.0956 121.7977 117.1067 120.0826 125.4174 114.4199 119.1819 124.9005 115.9168 120.1006 121.7196 118.1535 119.2495 121.2523 119.4861 122.0287 121.7839 116.0894 123.6295 121.2537 115.0156 121.1451 120.8986 117.9496 121.1433 120.8294 118.025 120.7545 120.8644 118.3783 120.2602 121.1192 118.5272 123.4247 121.1741 115.3066 122.5647 121.1897 116.2427 121.1084 120.6174 118.2578 120.9688 120.555 118.476 119.9532 119.8746 120.1651 119.9256 119.9222 120.1521 119.0478 120.4069 120.5049 119.3714 120.2665 120.3621</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">4 4 5 5 2 2 5 5 2 2 4 4 1 1 10 10 1 1 3 3 2 2 9 9 2 2 6 6 1 1 12 12 1 1 11 11 1 1 15 15 1 1 7 7 3 3 16 16 3 3 8 8 5 5 17 17 5 5 14 14 6 6 18 18 6 6 13 13 3 3 23 23 2 2 24 24 4 4 26 26 5 5 29 29 6 6 30 30 7 7 31 31 8 8 32 32 15 15 33 33 16 16 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 14 14 14 14 17 17 17 17 13 13 13 13 18 18 18 18 11 11 11 11 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">3 10 3 10 11 12 11 12 7 15 7 15 6 9 6 9 13 24 13 24 8 16 8 16 11 23 11 23 9 25 9 25 14 26 14 26 14 17 14 17 19 29 19 29 13 18 13 18 20 30 20 30 12 28 12 28 21 31 21 31 10 27 10 27 22 32 22 32 4 25 4 25 8 27 8 27 7 28 7 28 21 33 21 33 22 34 22 34 19 35 19 35 20 36 20 36 17 35 17 35 18 36 18 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">12.0182 -164.4851 -167.8641 15.6326 -9.2907 170.8191 170.6068 -9.2834 -169.2016 14.2415 10.9158 -165.6411 175.2744 -6.449 -7.9571 170.3196 -176.7724 7.0696 6.5181 -169.6399 4.5481 -175.8122 -173.6563 5.9834 -2.2136 -178.4737 176.0683 -0.1917 1.2463 -177.7918 -178.8586 2.1033 1.7779 -177.6586 -178.1165 2.447 -5.2036 176.6948 171.7152 -6.3865 -177.5385 6.1639 5.7334 -170.5642 0.9156 179.6434 -178.7558 -0.028 -179.7917 0.8533 -0.1415 -179.4964 -2.7772 -179.2122 175.3914 -1.0437 3.0515 -178.4502 -175.0858 3.4125 -2.4861 176.8937 178.7633 -1.8569 0.1857 -179.7077 178.9106 -0.9829 4.9672 -175.9671 -178.5722 0.4934 -1.4395 179.1656 174.9364 -4.4585 4.65 -178.8235 -175.8982 0.6283 -1.5722 179.3968 174.924 -4.107 0.1561 -179.7911 179.5408 -0.4064 1.5369 179.2387 -176.9959 0.7059 -0.1731 179.9226 179.7226 -0.1817 -2.2667 -179.9661 176.7614 -0.938 0.0056 179.9097 179.9527 -0.1431</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11312 LenP2D= 36986.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 1.81D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 216</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="102">0.01488 0.01519 0.01681 0.01720 0.01754 0.01800 0.01855 0.01893 0.01939 0.01976 0.01979 0.01995 0.02030 0.02040 0.02069 0.02088 0.02107 0.02122 0.02145 0.02162 0.02175 0.02188 0.02192 0.02202 0.02212 0.02215 0.02218 0.02236 0.02255 0.02259 0.02261 0.02290 0.03447 0.13184 0.15956 0.15973 0.15982 0.15985 0.15994 0.15997 0.15998 0.15999 0.16000 0.16002 0.16087 0.16100 0.16171 0.21996 0.22002 0.22317 0.22463 0.22590 0.22728 0.22825 0.24091 0.24387 0.24411 0.24505 0.24637 0.24832 0.25839 0.28524 0.34827 0.34892 0.34903 0.34936 0.34972 0.34981 0.35019 0.35177 0.35259 0.35266 0.35298 0.35338 0.35356 0.35378 0.35393 0.36802 0.37795 0.38459 0.38741 0.39073 0.40083 0.40459 0.42003 0.42973 0.43723 0.44137 0.45054 0.45178 0.45259 0.45463 0.45657 0.46064 0.46219 0.46396 0.47066 0.47417 0.47564 0.47921 0.49599 0.60037</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.16944769D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00218702 0.00000253 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000138 0.00000024 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">2.75986 2.71576 2.77423 2.72666 2.73682 2.76666 2.71398 2.71078 2.72647 2.74046 2.71129 2.72661 2.70502 2.72603 2.70239 2.72033 2.70159 2.61965 2.06595 2.61456 2.06310 2.07171 2.60932 2.07159 2.07220 2.07158 2.64844 2.06415 2.64727 2.06759 2.64249 2.07264 2.64256 2.07237 2.69090 2.07059 2.69439 2.07049 2.06973 2.06990 2.05592 2.17530 2.05196 2.09435 2.13387 2.05151 2.09765 2.07308 2.11128 2.09192 2.10621 2.08501 2.07802 2.16444 2.03749 2.08382 2.14461 2.05476 2.09372 2.09611 2.09158 2.07313 2.09496 2.11452 2.10881 2.09402 2.07851 2.12995 2.07578 2.07437 2.11591 2.06616 2.10099 2.11140 2.06247 2.10909 2.11764 2.07001 2.09539 2.09896 2.07064 2.11194 2.12681 2.08705 2.06731 2.11877 2.09676 2.06753 2.11537 2.06652 2.10080 2.10978 2.07093 2.10247 2.10457 2.08614 2.09226 2.10285 2.09016 2.09017 2.07834 2.10472 2.09926 2.08522 2.10329 2.09467 0.24906 -2.80113 -2.89118 0.34182 -0.18849 2.94285 2.95184 -0.20000 -2.90461 0.32626 0.23834 -2.81398 3.05919 -0.13376 -0.16956 2.92067 -3.11643 0.11048 0.11443 -2.94184 0.09952 -3.04263 -2.98957 0.15146 -0.04780 -3.12348 3.04202 -0.03367 0.01188 -3.11240 -3.11959 0.03932 0.02628 -3.09288 -3.12552 0.03851 -0.10973 3.09597 2.94902 -0.12847 -3.12664 0.08416 0.10233 -2.97006 0.03110 3.13687 -3.10996 -0.00419 3.14014 0.01589 -0.00200 -3.12625 -0.06770 3.13487 3.00995 -0.07066 0.06136 -3.11393 -3.01621 0.09169 -0.08944 3.03326 3.08839 -0.07210 0.00639 -3.13677 3.11130 -0.03187 0.11035 -3.04890 -3.09657 0.02736 0.01559 -3.10683 3.07193 -0.05049 0.11128 -3.09275 -3.05335 0.02580 -0.00638 -3.12605 3.06676 -0.05291 0.00615 -3.13130 3.13068 -0.00677 0.03809 3.13516 -3.06914 0.02793 -0.00230 3.13774 3.14090 -0.00225 -0.06626 3.11971 3.05333 -0.04388 -0.00396 3.13918 3.13349 -0.00656</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="210">0.00008 -0.00011 0.00003 -0.00006 0.00001 0.00041 0.00022 -0.00003 0.00006 -0.00024 0.00007 -0.00005 0.00021 0.00000 0.00012 0.00006 0.00013 0.00017 -0.00012 0.00010 0.00002 -0.00002 0.00017 -0.00002 -0.00007 -0.00003 0.00005 0.00001 0.00011 -0.00012 0.00006 -0.00006 0.00004 -0.00003 0.00005 -0.00005 -0.00012 -0.00003 0.00002 0.00000 0.00006 -0.00008 0.00001 0.00012 -0.00033 0.00021 -0.00013 -0.00022 0.00035 -0.00002 -0.00003 0.00005 0.00008 -0.00028 0.00020 -0.00012 0.00029 -0.00016 0.00000 -0.00003 0.00004 0.00020 0.00010 -0.00030 0.00011 0.00008 -0.00019 -0.00007 -0.00002 0.00009 -0.00005 0.00015 -0.00011 -0.00002 0.00015 -0.00013 -0.00009 0.00006 0.00003 -0.00003 0.00013 -0.00009 -0.00012 0.00002 0.00010 0.00008 0.00004 -0.00012 -0.00011 0.00019 -0.00008 -0.00001 0.00012 -0.00011 -0.00007 0.00010 -0.00004 0.00000 0.00003 -0.00003 0.00013 -0.00003 -0.00009 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00004 -0.00007 0.00002 0.00001 0.00005 0.00004 0.00000 -0.00004 -0.00004 -0.00008 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00003 0.00000 0.00003 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00005 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="210">0.00005 0.00012 0.00003 0.00014 -0.00006 0.00009 0.00000 0.00000 -0.00001 0.00013 -0.00001 0.00009 0.00002 -0.00002 0.00002 -0.00004 0.00003 0.00004 -0.00002 0.00008 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00001 0.00005 -0.00002 0.00004 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00005 0.00009 -0.00004 0.00004 0.00006 -0.00008 0.00003 -0.00005 0.00002 0.00002 0.00005 -0.00006 0.00001 0.00009 -0.00008 0.00001 0.00006 -0.00007 0.00002 0.00003 -0.00004 -0.00005 0.00003 0.00002 0.00004 0.00011 -0.00015 0.00008 0.00017 -0.00025 0.00001 0.00007 -0.00008 0.00001 0.00010 -0.00011 0.00004 0.00012 -0.00015 0.00000 0.00013 -0.00013 0.00006 0.00011 -0.00018 0.00005 0.00006 -0.00011 0.00003 0.00003 -0.00006 0.00001 0.00006 -0.00006 0.00002 -0.00009 0.00007 0.00001 -0.00006 0.00006 -0.00005 -0.00004 0.00008 -0.00002 -0.00004 0.00006 -0.00004 -0.00019 -0.00015 -0.00030 0.00003 0.00008 0.00013 0.00018 -0.00005 -0.00020 -0.00016 -0.00030 0.00000 0.00004 0.00015 0.00018 0.00011 0.00017 -0.00003 0.00002 -0.00017 -0.00020 -0.00021 -0.00023 -0.00002 0.00003 0.00001 0.00007 -0.00001 0.00005 -0.00006 0.00000 -0.00006 -0.00002 -0.00001 0.00003 0.00000 -0.00007 0.00015 0.00007 0.00009 0.00023 -0.00006 0.00008 0.00009 -0.00006 0.00011 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00012 0.00015 0.00019 0.00023 -0.00009 -0.00008 -0.00016 -0.00016 0.00002 0.00018 0.00017 0.00033 0.00004 0.00007 -0.00011 -0.00008 0.00001 -0.00005 -0.00004 -0.00009 -0.00005 -0.00022 -0.00009 -0.00026 -0.00009 -0.00012 -0.00013 -0.00015 0.00005 -0.00009 -0.00008 -0.00022 0.00005 0.00000 0.00005 -0.00001 0.00008 -0.00004 0.00008 -0.00005 0.00000 -0.00002 -0.00003 -0.00005 -0.00006 0.00006 0.00007 0.00020 -0.00004 -0.00002 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="210">0.00043 -0.00043 0.00035 -0.00040 0.00027 0.00079 0.00043 -0.00007 0.00015 -0.00076 0.00030 -0.00033 0.00042 0.00000 0.00022 0.00018 0.00024 0.00019 -0.00026 0.00004 0.00000 -0.00008 0.00017 -0.00007 -0.00019 -0.00008 0.00001 -0.00003 0.00016 -0.00027 0.00001 -0.00016 0.00002 -0.00009 0.00005 -0.00015 -0.00025 -0.00011 0.00001 -0.00005 -0.00003 0.00007 -0.00003 0.00025 -0.00099 0.00072 -0.00045 -0.00066 0.00111 -0.00008 -0.00001 0.00009 0.00024 -0.00095 0.00074 -0.00048 0.00092 -0.00043 0.00004 -0.00006 0.00004 0.00085 0.00034 -0.00116 0.00040 0.00027 -0.00075 -0.00037 -0.00043 0.00085 -0.00019 0.00072 -0.00053 0.00002 0.00061 -0.00063 -0.00045 0.00000 0.00046 -0.00008 0.00046 -0.00033 -0.00048 -0.00020 0.00064 0.00023 0.00013 -0.00037 -0.00050 0.00097 -0.00045 -0.00010 0.00059 -0.00049 -0.00024 0.00074 -0.00049 -0.00006 0.00032 -0.00026 0.00064 -0.00001 -0.00064 0.00002 0.00016 -0.00018 0.00159 0.00185 -0.00057 -0.00031 -0.00107 -0.00143 0.00094 0.00058 0.00130 0.00074 -0.00086 -0.00142 -0.00109 -0.00099 -0.00143 -0.00133 -0.00020 -0.00091 0.00008 -0.00063 0.00183 0.00299 0.00178 0.00294 -0.00006 0.00143 -0.00001 0.00148 0.00010 -0.00001 0.00046 0.00035 0.00006 0.00026 -0.00030 -0.00010 0.00062 0.00041 0.00105 0.00084 -0.00085 -0.00026 -0.00138 -0.00079 -0.00094 -0.00007 -0.00204 -0.00117 -0.00043 0.00059 0.00072 0.00173 0.00000 -0.00079 0.00021 -0.00058 -0.00008 0.00024 -0.00029 0.00004 -0.00040 0.00024 -0.00131 -0.00068 0.00065 0.00032 0.00159 0.00126 0.00053 0.00064 -0.00091 -0.00079 0.00086 0.00023 0.00151 0.00088 -0.00034 0.00050 -0.00053 0.00031 0.00111 0.00085 0.00050 0.00024 0.00027 0.00015 -0.00072 -0.00084 -0.00027 -0.00038 -0.00062 -0.00074 0.00035 -0.00043 0.00069 -0.00010 -0.00023 -0.00013 0.00005 0.00014 -0.00082 -0.00004 -0.00070 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="210">0.00048 -0.00030 0.00038 -0.00026 0.00021 0.00088 0.00042 -0.00007 0.00014 -0.00063 0.00029 -0.00024 0.00044 -0.00002 0.00024 0.00014 0.00027 0.00023 -0.00028 0.00012 -0.00002 -0.00007 0.00022 -0.00007 -0.00019 -0.00008 0.00006 -0.00005 0.00019 -0.00029 0.00005 -0.00016 0.00005 -0.00009 0.00006 -0.00014 -0.00024 -0.00009 0.00003 -0.00003 -0.00008 0.00015 -0.00007 0.00028 -0.00094 0.00064 -0.00042 -0.00070 0.00113 -0.00007 0.00003 0.00003 0.00025 -0.00086 0.00066 -0.00047 0.00097 -0.00050 0.00006 -0.00004 -0.00001 0.00080 0.00037 -0.00114 0.00044 0.00038 -0.00090 -0.00029 -0.00026 0.00059 -0.00018 0.00079 -0.00061 0.00003 0.00071 -0.00074 -0.00041 0.00012 0.00031 -0.00008 0.00058 -0.00046 -0.00042 -0.00009 0.00046 0.00027 0.00020 -0.00048 -0.00047 0.00099 -0.00051 -0.00010 0.00065 -0.00055 -0.00022 0.00065 -0.00042 -0.00005 0.00026 -0.00021 0.00059 -0.00005 -0.00055 0.00000 0.00011 -0.00012 0.00154 0.00166 -0.00073 -0.00061 -0.00104 -0.00135 0.00107 0.00076 0.00125 0.00054 -0.00102 -0.00173 -0.00108 -0.00095 -0.00128 -0.00114 -0.00009 -0.00074 0.00004 -0.00061 0.00166 0.00279 0.00158 0.00271 -0.00008 0.00146 0.00001 0.00155 0.00009 0.00004 0.00040 0.00035 0.00000 0.00024 -0.00031 -0.00007 0.00062 0.00034 0.00120 0.00092 -0.00076 -0.00003 -0.00144 -0.00071 -0.00085 -0.00013 -0.00193 -0.00120 -0.00041 0.00061 0.00071 0.00173 0.00012 -0.00063 0.00040 -0.00036 -0.00017 0.00016 -0.00045 -0.00012 -0.00038 0.00042 -0.00114 -0.00035 0.00069 0.00039 0.00148 0.00118 0.00053 0.00060 -0.00095 -0.00088 0.00081 0.00001 0.00142 0.00062 -0.00043 0.00038 -0.00065 0.00016 0.00116 0.00076 0.00042 0.00002 0.00032 0.00015 -0.00068 -0.00085 -0.00018 -0.00042 -0.00055 -0.00078 0.00035 -0.00045 0.00066 -0.00015 -0.00029 -0.00007 0.00012 0.00034 -0.00086 -0.00006 -0.00069 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="210">2.76035 2.71545 2.77462 2.72640 2.73703 2.76754 2.71440 2.71071 2.72661 2.73983 2.71158 2.72637 2.70546 2.72601 2.70262 2.72047 2.70186 2.61988 2.06567 2.61468 2.06307 2.07163 2.60954 2.07152 2.07201 2.07150 2.64850 2.06410 2.64746 2.06731 2.64254 2.07249 2.64262 2.07228 2.69096 2.07045 2.69414 2.07040 2.06976 2.06987 2.05584 2.17546 2.05189 2.09463 2.13293 2.05216 2.09723 2.07238 2.11241 2.09186 2.10624 2.08504 2.07827 2.16358 2.03814 2.08335 2.14558 2.05426 2.09377 2.09607 2.09158 2.07393 2.09533 2.11338 2.10924 2.09440 2.07761 2.12966 2.07553 2.07496 2.11573 2.06695 2.10037 2.11143 2.06318 2.10835 2.11722 2.07013 2.09569 2.09888 2.07122 2.11148 2.12640 2.08696 2.06777 2.11904 2.09695 2.06705 2.11490 2.06751 2.10029 2.10969 2.07157 2.10193 2.10435 2.08680 2.09184 2.10280 2.09042 2.08996 2.07894 2.10467 2.09870 2.08523 2.10341 2.09455 0.25060 -2.79947 -2.89191 0.34121 -0.18953 2.94151 2.95291 -0.19924 -2.90336 0.32680 0.23732 -2.81570 3.05811 -0.13472 -0.17084 2.91952 -3.11652 0.10974 0.11448 -2.94245 0.10118 -3.03984 -2.98799 0.15418 -0.04788 -3.12202 3.04202 -0.03212 0.01197 -3.11235 -3.11919 0.03967 0.02628 -3.09264 -3.12583 0.03844 -0.10911 3.09631 2.95022 -0.12755 -3.12740 0.08413 0.10089 -2.97077 0.03025 3.13674 -3.11189 -0.00539 3.13973 0.01650 -0.00130 -3.12453 -0.06758 3.13424 3.01035 -0.07101 0.06120 -3.11377 -3.01666 0.09157 -0.08982 3.03367 3.08725 -0.07245 0.00709 -3.13638 3.11278 -0.03069 0.11088 -3.04831 -3.09752 0.02647 0.01640 -3.10682 3.07335 -0.04987 0.11085 -3.09238 -3.05400 0.02596 -0.00522 -3.12529 3.06718 -0.05289 0.00647 -3.13116 3.13000 -0.00762 0.03791 3.13474 -3.06969 0.02714 -0.00195 3.13729 3.14155 -0.00240 -0.06656 3.11964 3.05345 -0.04354 -0.00482 3.13912 3.13280 -0.00644</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000409 0.000090 0.009731 0.002187</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.440665e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 4 5 3 10 6 9 11 12 7 15 8 16 14 17 13 18 11 23 13 24 25 14 26 27 28 19 29 20 30 21 31 22 32 21 33 22 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4605 1.4371 1.4681 1.4429 1.4483 1.4641 1.4362 1.4345 1.4428 1.4502 1.4348 1.4429 1.4314 1.4426 1.43 1.4395 1.4296 1.3863 1.0933 1.3836 1.0917 1.0963 1.3808 1.0962 1.0966 1.0962 1.4015 1.0923 1.4009 1.0941 1.3983 1.0968 1.3984 1.0966 1.424 1.0957 1.4258 1.0957 1.0953 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">2 2 4 1 1 3 2 2 6 1 1 11 1 1 7 3 3 8 5 5 14 6 6 13 3 3 11 2 2 13 4 4 9 4 4 14 8 8 10 7 7 12 5 5 19 6 6 20 7 7 21 8 8 22 15 15 21 16 16 22 17 17 19 18 18 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 5 5 3 10 10 6 9 9 11 12 12 7 15 15 8 16 16 14 17 17 13 18 18 11 23 23 13 24 24 9 25 25 14 26 26 10 27 27 12 28 28 19 29 29 20 30 30 21 31 31 22 32 32 21 33 33 22 34 34 19 35 35 20 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">117.7955 124.6357 117.5687 119.9975 122.2617 117.5431 120.1867 118.779 120.9675 119.8583 120.6768 119.4623 119.062 124.0134 116.7394 119.394 122.8772 117.7288 119.961 120.0983 119.8389 118.7818 120.0324 121.1533 120.8256 119.9786 119.0898 122.0372 118.9336 118.8525 121.2327 118.3821 120.3777 120.9744 118.171 120.8419 121.3316 118.6028 120.0568 120.2618 118.6388 121.0052 121.8575 119.579 118.4483 121.3966 120.1353 118.4609 121.2018 118.4028 120.367 120.8817 118.6553 120.4629 120.5831 119.5273 119.8777 120.4845 119.7572 119.7579 119.0803 120.5916 120.2786 119.4745 120.5099 120.0155</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">4 4 5 5 2 2 5 5 2 2 4 4 1 1 10 10 1 1 3 3 2 2 9 9 2 2 6 6 1 1 12 12 1 1 11 11 1 1 15 15 1 1 7 7 3 3 16 16 3 3 8 8 5 5 17 17 5 5 14 14 6 6 18 18 6 6 13 13 3 3 23 23 2 2 24 24 4 4 26 26 5 5 29 29 6 6 30 30 7 7 31 31 8 8 32 32 15 15 33 33 16 16 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 7 7 7 7 15 15 15 15 8 8 8 8 16 16 16 16 14 14 14 14 17 17 17 17 13 13 13 13 18 18 18 18 11 11 11 11 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">3 10 3 10 11 12 11 12 7 15 7 15 6 9 6 9 13 24 13 24 8 16 8 16 11 23 11 23 9 25 9 25 14 26 14 26 14 17 14 17 19 29 19 29 13 18 13 18 20 30 20 30 12 28 12 28 21 31 21 31 10 27 10 27 22 32 22 32 4 25 4 25 8 27 8 27 7 28 7 28 21 33 21 33 22 34 22 34 19 35 19 35 20 36 20 36 17 35 17 35 18 36 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">14.2699 -160.4932 -165.6523 19.5847 -10.7997 168.6132 169.128 -11.4591 -166.4218 18.6933 13.6559 -161.229 175.2786 -7.6641 -9.7153 167.342 -178.5584 6.3301 6.5564 -168.555 5.7022 -174.3298 -171.2897 8.6783 -2.7387 -178.9623 174.2948 -1.9289 0.6806 -178.3272 -178.7394 2.2528 1.5056 -177.2088 -179.0792 2.2063 -6.2868 177.3859 168.9664 -7.3609 -179.1433 4.822 5.8629 -170.1718 1.782 179.7296 -178.1877 -0.2401 179.9166 0.9103 -0.1148 -179.1212 -3.8791 179.6148 172.4577 -4.0483 3.5159 -178.415 -172.8159 5.2532 -5.1246 173.7928 176.9517 -4.1309 0.3663 -179.7239 178.2643 -1.8259 6.3226 -174.6893 -177.4206 1.5675 0.8934 -178.0084 176.0087 -2.8931 6.3761 -177.2017 -174.9438 1.4784 -0.3654 -179.1095 175.7125 -3.0316 0.3521 -179.4105 179.3746 -0.388 2.1827 179.6315 -175.8488 1.6 -0.1316 179.7793 179.9602 -0.129 -3.7967 178.7463 174.943 -2.514 -0.2269 179.8618 179.5357</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.0769"
                                 y3="-0.4010"
                                 z3="-0.0365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.3016"
                                 y3="0.1014"
                                 z3="-0.1182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.4254"
                                 y3="-0.7664"
                                 z3="0.0461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.2266"
                                 y3="-1.8112"
                                 z3="-0.0523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="2.3240" y3="0.3705" z3="0.0621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.7796"
                                 y3="-0.2572"
                                 z3="0.0662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.5802"
                                 y3="-0.2800"
                                 z3="-0.0987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.0026"
                                 y3="1.1162"
                                 z3="-0.1766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1620"
                                 y3="-2.1395"
                                 z3="0.1501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.6187"
                                 y3="1.4394"
                                 z3="-0.4311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.1239"
                                 y3="-2.6516"
                                 z3="0.0524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.4795"
                                 y3="-2.4170"
                                 z3="-0.1706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.9202"
                                 y3="1.9414"
                                 z3="-0.4476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.6366"
                                 y3="-1.6606"
                                 z3="-0.2413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4145"
                                 y3="1.7516"
                                 z3="0.3814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.9399"
                                 y3="-1.0416"
                                 z3="0.3089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.7910"
                                 y3="0.4351"
                                 z3="-0.0793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.3012"
                                 y3="1.6560"
                                 z3="-0.1748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.6230"
                                 y3="2.4577"
                                 z3="0.4155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.2285"
                                 y3="-0.4983"
                                 z3="0.3128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.8128"
                                 y3="1.8020"
                                 z3="0.1609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.4092"
                                 y3="0.8532"
                                 z3="0.0705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.9605"
                                 y3="-2.8693"
                                 z3="0.2523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.1482"
                                 y3="2.1424"
                                 z3="-0.7395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.2456"
                                 y3="-3.7338"
                                 z3="0.0758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.5730"
                                 y3="-3.5011"
                                 z3="-0.2191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.0661"
                                 y3="2.9930"
                                 z3="-0.6879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.5885"
                                 y3="-2.1761"
                                 z3="-0.3525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.5374"
                                 y3="2.3187"
                                 z3="0.6761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.8667"
                                 y3="-2.1067"
                                 z3="0.5136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.7401"
                                 y3="-0.0772"
                                 z3="-0.2291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.4604"
                                 y3="2.7154"
                                 z3="-0.3680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.6243"
                                 y3="3.5165"
                                 z3="0.6576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.0852"
                                 y3="-1.1371"
                                 z3="0.5067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.7547"
                                 y3="2.3404"
                                 z3="0.1855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.4064"
                                 y3="1.2821"
                                 z3="0.0704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.23539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H14/c1-3-7-18-15(5-1)11-14-21-20(18)13-12-17-10-9-16-6-2-4-8-19(16)22(17)21/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,12,13,11,9,10,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s5;s6;s3;s2;s4s9;s4;s8s10;s7s12;s5;s6;s7;s8;s15;s16;s17s19;s18s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7265015 0.1747612 0.1421964</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="248">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="248">1.17430 0.81370 0.74389 0.50880 0.90214 0.91790 0.78650 -0.11973 -0.02581 0.22363 1.17430 0.81372 0.74883 0.46336 0.91134 0.92490 0.78585 -0.24456 -0.04966 0.18850 1.17427 0.81370 0.75169 0.43812 0.91940 0.93175 0.78460 -0.21989 -0.08471 0.21716 1.17425 0.81373 0.75900 0.38464 0.94731 0.93761 0.77812 -0.06506 -0.42736 0.20046 1.17430 0.81373 0.74918 0.46351 0.91058 0.92049 0.78852 -0.17665 -0.04730 0.18640 1.17428 0.81369 0.75114 0.45423 0.92067 0.92321 0.78944 -0.07683 -0.09267 0.19755 1.17426 0.81374 0.75861 0.38571 0.93160 0.94178 0.78226 -0.30749 -0.11046 0.19737 1.17425 0.81372 0.75927 0.39122 0.94446 0.93091 0.78569 -0.08261 -0.35733 0.17493 1.17431 0.81390 0.74776 0.56838 0.94741 0.93414 0.76126 0.19428 0.09235 0.23930 1.17432 0.81388 0.74864 0.56896 0.94624 0.91946 0.77202 0.19577 0.09091 0.23340 1.17432 0.81388 0.74880 0.57026 0.93549 0.94310 0.76412 0.16523 0.17532 0.24629 1.17432 0.81391 0.74946 0.56702 0.93271 0.94638 0.76363 0.11086 0.20117 0.24729 1.17432 0.81391 0.74936 0.56045 0.93382 0.93477 0.77216 0.17230 0.18830 0.24359 1.17432 0.81390 0.74977 0.57471 0.94941 0.93385 0.76074 0.22729 0.09206 0.24261 1.17434 0.81392 0.75163 0.55613 0.94476 0.91207 0.77117 0.16821 0.07605 0.23412 1.17434 0.81397 0.75094 0.53902 0.91925 0.93924 0.76846 0.01808 0.19941 0.24251 1.17434 0.81395 0.75177 0.55534 0.93176 0.93333 0.76879 0.14401 0.13409 0.24435 1.17434 0.81395 0.75237 0.54719 0.92581 0.93862 0.76870 0.07830 0.20623 0.24533 1.17436 0.81408 0.75427 0.51289 0.92380 0.93823 0.77051 -0.02722 0.16975 0.23825 1.17436 0.81407 0.75400 0.51584 0.93604 0.92773 0.76746 0.10196 0.03411 0.23852 1.17435 0.81408 0.75413 0.52322 0.94258 0.93078 0.76431 0.09969 0.02370 0.22722 1.17436 0.81408 0.75438 0.52175 0.94659 0.92477 0.76379 0.12941 -0.00603 0.22839 0.52293 0.24745 0.52212 0.22565 0.51999 0.23682 0.52032 0.23433 0.51994 0.24009 0.52030 0.23653 0.52210 0.22728 0.52278 0.25266 0.51997 0.23476 0.52026 0.23580 0.52050 0.24419 0.52033 0.24549 0.52119 0.24169 0.52099 0.24282</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0402 -0.0679 0.0486</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0927</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.0814 -108.2058 -134.9379</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1954 -1.1502 -0.8004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.3270 8.2026 -18.5295 -0.1954 -1.1502 -0.8004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0502 -6.0700 -1.1245 1.5968 1.9343 2.8058 0.4591 0.2113 1.0229 13.9279</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6873.8147 -1783.6957 -204.9934 -6.3465 -65.5056 -9.1475 2.0646 5.3765 2.7105 -1454.1629 -1492.7244 -400.3615 -6.1123 16.5553 -1.4638</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.079942"
                                 y3="-0.46148"
                                 z3="-0.04626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.274798"
                                 y3="0.076599"
                                 z3="-0.13618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.410237"
                                 y3="-0.790052"
                                 z3="0.067799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.236391"
                                 y3="-1.88991"
                                 z3="-0.066591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.295794"
                                 y3="0.353666"
                                 z3="0.065269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.765645"
                                 y3="-0.236748"
                                 z3="0.081159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.585938"
                                 y3="-0.272507"
                                 z3="-0.150336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.964643"
                                 y3="1.157219"
                                 z3="-0.233642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.187773"
                                 y3="-2.203459"
                                 z3="0.191845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.53879"
                                 y3="1.443451"
                                 z3="-0.535536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.085334"
                                 y3="-2.736314"
                                 z3="0.061531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.540689"
                                 y3="-2.485343"
                                 z3="-0.227503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.822318"
                                 y3="1.957001"
                                 z3="-0.590997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.671771"
                                 y3="-1.700649"
                                 z3="-0.334717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.306113"
                                 y3="1.726821"
                                 z3="0.481029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.921758"
                                 y3="-1.020344"
                                 z3="0.394825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.780735"
                                 y3="0.511828"
                                 z3="-0.102398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.282903"
                                 y3="1.710387"
                                 z3="-0.230317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.492997"
                                 y3="2.468476"
                                 z3="0.554778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.204909"
                                 y3="-0.458256"
                                 z3="0.400056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.742235"
                                 y3="1.871435"
                                 z3="0.222187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.39253"
                                 y3="0.919095"
                                 z3="0.082833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.035509"
                                 y3="-2.879851"
                                 z3="0.32985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.291974"
                                 y3="2.063475"
                                 z3="-0.878035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.235449"
                                 y3="-3.822248"
                                 z3="0.070896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.607358"
                                 y3="-3.578095"
                                 z3="-0.283947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.987653"
                                 y3="2.986918"
                                 z3="-0.929202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.657287"
                                 y3="-2.15047"
                                 z3="-0.502472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.377297"
                                 y3="2.197083"
                                 z3="0.811603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.814791"
                                 y3="-2.078067"
                                 z3="0.65345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.739185"
                                 y3="0.014812"
                                 z3="-0.295552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.408607"
                                 y3="2.77142"
                                 z3="-0.477392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.458507"
                                 y3="3.51065"
                                 z3="0.891328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.070229"
                                 y3="-1.08069"
                                 z3="0.653552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.664198"
                                 y3="2.461349"
                                 z3="0.261839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.399501"
                                 y3="1.350102"
                                 z3="0.087048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.23539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H14/c1-3-7-18-15(5-1)11-14-21-20(18)13-12-17-10-9-16-6-2-4-8-19(16)22(17)21/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,12,13,11,9,10,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s5;s6;s3;s2;s4s9;s4;s8s10;s7s12;s5;s6;s7;s8;s15;s16;s17s19;s18s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.460457 0.000000 2.514351 1.442884 0.000000 1.437116 2.481067 2.869214 0.000000 1.468060 2.593317 3.878501 2.484624 0.000000 3.854255 2.519870 1.464055 4.332559 5.095784 0.000000 2.515266 3.876514 5.027644 2.853661 1.450190 6.355901 0.000000 4.360500 2.900431 2.509763 5.192455 5.329844 1.442860 6.705309 0.000000 2.869445 2.477860 1.436174 2.457981 4.323211 2.523863 5.160812 3.825240 0.000000 2.547243 1.448261 2.472240 3.805585 3.095717 2.856969 4.484002 2.461266 3.774946 0.000000 2.485102 2.842757 2.454528 1.434485 3.799227 3.791609 4.285961 4.954704 1.386261 4.268075 0.000000 2.502529 3.807736 4.309412 1.442785 2.864552 5.771364 2.448498 6.601286 3.762545 5.001349 2.485014 0.000000 3.816922 2.477415 2.854842 4.942613 4.467685 2.480765 5.866355 1.439534 4.280760 1.383565 5.108046 6.237177 0.000000 2.887269 4.332832 5.178611 2.457394 2.504698 6.614853 1.442551 7.226314 4.913782 5.258756 3.753950 1.380791 6.605232 0.000000 2.563239 3.124945 4.507402 3.811160 1.434754 5.453277 2.456397 5.349399 5.266685 3.034332 5.002741 4.277776 4.271553 3.778626 0.000000 5.052117 3.845201 2.543171 5.251242 6.376085 1.431434 7.564520 2.460248 2.985906 4.287229 4.371776 6.655579 3.774132 7.658768 6.807402 0.000000 3.827055 5.074345 6.328665 4.281589 2.495608 7.585639 1.430042 7.773328 6.563722 5.417829 5.711750 3.743860 6.776988 2.485725 2.817863 8.850320 0.000000 5.788867 4.329322 3.820115 6.591779 6.723639 2.488056 8.115228 1.429621 5.007618 3.766006 6.240178 8.010341 2.499078 8.655801 6.627323 2.824556 9.143437 0.000000 3.843010 4.516058 5.907357 4.947111 2.478979 6.834703 2.831751 6.636423 6.623315 4.300554 6.240617 5.104819 5.461408 4.266704 1.401494 8.196099 2.432822 7.852114 0.000000 6.300679 4.987947 3.823613 6.614963 7.551943 2.469973 8.810019 2.833748 4.384799 5.124889 5.769820 8.031015 4.272888 8.993268 7.822823 1.400874 10.045228 2.439359 9.178413 0.000000 4.350512 5.340457 6.705242 5.149957 2.883283 7.799526 2.464201 7.753312 7.195185 5.352246 6.553159 4.902095 6.615281 3.770388 2.454100 9.135479 1.398345 9.037910 1.423963 10.217866 0.000000 6.619331 5.191238 4.333598 7.201071 7.709108 2.869930 9.060197 2.459979 5.238531 4.920988 6.585550 8.638430 3.778586 9.444520 7.751135 2.453963 10.183099 1.398384 9.031938 1.425807 10.180366 0.000000 3.961819 3.472447 2.197020 3.441290 5.411638 2.753351 6.215263 4.180759 1.093256 4.656179 2.142562 4.626864 4.928341 5.865595 6.331980 2.649514 7.625714 5.141483 7.695426 3.989254 8.277930 5.075687 0.000000 2.772750 2.195280 3.454670 4.144830 2.797957 3.944632 4.103237 3.441235 4.641230 1.091743 4.895249 5.115824 2.136342 5.087912 2.452987 5.374537 4.812296 4.633974 3.530372 6.181292 4.588267 5.877624 5.595770 0.000000 3.467226 3.937543 3.450001 2.180531 4.656534 4.675733 4.886244 5.926924 2.158858 5.356752 1.096300 2.681509 6.170269 4.058819 5.937005 5.023740 6.282823 7.149565 7.100632 6.404864 7.263060 7.358983 2.472331 5.961996 0.000000 3.478905 4.656764 4.902854 2.185580 3.959516 6.337749 3.449983 7.312518 4.064360 5.931059 2.681148 1.096238 7.096026 2.158785 5.368247 7.045010 4.635083 8.686000 6.168374 8.439951 5.874628 9.184631 4.735029 6.127091 2.410700 0.000000 4.699061 3.468820 3.948788 5.909485 5.125516 3.466717 6.503492 2.187718 5.369968 2.153246 6.167189 7.137500 1.096562 7.372637 4.691804 4.642408 7.254017 2.717746 5.701624 4.897640 6.918194 4.110145 6.000540 2.460095 7.232366 8.039271 0.000000 3.982238 5.423972 6.244261 3.458384 3.488506 7.687840 2.190555 8.313056 5.886393 6.317957 4.643713 2.160494 7.672316 1.096232 4.639901 8.699560 2.695019 9.742037 4.879345 10.046943 4.087550 10.524431 6.783678 6.079008 4.761959 2.507604 8.410118 0.000000 2.809325 2.850291 4.152899 4.182654 2.190625 4.860149 3.449971 4.585444 5.131126 2.460515 5.154628 4.935416 3.501780 4.665938 1.092303 6.213334 3.906261 5.775840 2.148442 7.109545 3.431657 6.927836 6.136334 2.012623 6.171289 6.005494 3.870030 5.602352 0.000000 5.202053 4.218727 2.789955 5.105713 6.602919 2.195149 7.660086 3.460746 2.670211 4.954490 3.999329 6.429159 4.669087 7.560921 7.209187 1.094124 9.008992 3.918233 8.607239 2.149517 9.434366 3.434799 1.978237 6.030202 4.448144 6.661291 5.612245 8.550878 6.727533 0.000000 4.690154 6.016411 7.203753 4.894440 3.478786 8.516885 2.177180 8.778698 7.289789 6.442947 6.297796 4.060268 7.812535 2.686734 3.914082 9.740738 1.096795 10.164717 3.433495 10.976377 2.170026 11.174792 8.319619 5.848795 6.719257 4.766283 8.302949 2.429354 5.001417 9.826454 0.000000 6.384488 4.946399 4.687381 7.332309 7.147658 3.472805 8.560678 2.179470 5.964148 4.091744 7.128891 8.717151 2.713868 9.236464 6.862742 3.921129 9.470501 1.096649 7.974491 3.440176 9.221567 2.170959 6.182240 4.770447 8.083584 9.464540 2.472163 10.315817 5.955507 5.014872 10.517112 0.000000 4.723818 5.175523 6.548199 5.917893 3.464220 7.310228 3.926013 6.932607 7.397853 4.720978 7.147826 6.168152 5.700721 5.357827 2.162961 8.674372 3.424721 8.026734 1.095711 9.541925 2.186946 9.258006 8.446181 3.905366 8.051869 7.235746 5.766220 5.952145 2.462366 9.175577 4.339477 8.019435 0.000000 7.210971 5.962384 4.705646 7.386483 8.508455 3.458344 9.723218 3.929379 5.031119 6.195324 6.401760 8.769106 5.368540 9.811604 8.836005 2.164835 10.993225 3.430141 10.201060 1.095657 11.216528 2.187267 4.429529 7.260108 6.900522 9.078350 5.976451 10.842529 8.138453 2.466122 11.898032 4.344971 10.579875 0.000000 5.445481 6.412264 7.788254 6.216655 3.978330 8.852945 3.458760 8.740890 8.289441 6.336322 7.627552 5.870734 7.551796 4.652728 3.444461 10.199531 2.171131 9.987541 2.190885 11.255251 1.095256 11.165206 9.371154 5.506215 8.306104 6.790953 7.761806 4.781936 4.330081 10.517172 2.510349 10.104653 2.522372 12.263615 0.000000 7.696860 6.259682 5.428939 8.296271 8.752229 3.965228 10.119199 3.455184 6.308794 5.894426 7.665020 9.733271 4.666763 10.531641 8.722663 3.442811 11.213218 2.170371 9.966496 2.189790 11.154745 1.095342 6.082424 6.798244 8.412849 10.273668 4.814180 11.612670 7.856267 4.330575 12.217899 2.510457 10.123988 2.517558 12.116033 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6878605 0.1765920 0.1427400</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11315 LenP2D= 36908.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 1.95D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-845.335097661042</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.448135289401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113037628359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.573600351948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125465062547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.278302694483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.295297657464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.572628475466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.294325780982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.608958468824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036329993358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.608958362029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000106795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.608985963939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027601909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.608972404436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013559503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.608970859053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001545382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.608973178238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002319185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.608973187666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.608973243920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.608973248165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.608973248262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.608973248261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.608973248282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-845.608973248</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.424672707740e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.069175161435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.828059544139e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604732.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206606 IEndB=      206606 NGot=  2818572288 MDV=  2341686557</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2341686557 LenY=  2341624612</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.58288899e-02 -2.67262026e-02 1.91208859e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004618612 0.008575270 0.000400946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013837591 -0.001907245 0.002894857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001496139 -0.000498784 0.002919855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000161592 0.007859054 0.000458869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017534288 0.013394308 0.000630410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006394543 -0.010976420 0.001381033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006637117 0.010021798 -0.002801516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016571003 0.004360209 0.003086154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003261983 -0.028592975 0.001707886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006964129 0.034069503 -0.005333247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037113212 -0.012223820 0.002640953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041252818 -0.007582024 -0.002942522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042770470 0.011612869 -0.007106140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007253314 -0.044954648 -0.003243958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008862273 0.014575410 0.002658026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001892167 -0.012617334 0.002190601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014093237 0.010127719 0.001080836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017826982 0.005823165 0.000641612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023905739 0.008137530 0.004778940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007186601 -0.024318131 0.004151233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025004820 -0.007300087 -0.004877640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006754531 0.025193626 -0.004595466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007144196 -0.000414013 0.001340934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007495476 0.000414026 0.000591622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004122485 -0.003658171 -0.000707813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004038093 -0.004759386 0.000382840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002694958 0.004035475 -0.002019350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006134790 0.000660084 -0.001384220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007405090 -0.000241847 -0.000542133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003926128 -0.005503022 0.000674848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001920693 -0.006278624 -0.000886600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003068539 0.005516679 -0.001179118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001577396 0.005815971 0.002267269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004032059 -0.004705992 0.001425688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006407537 0.003244730 -0.000582643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006195430 0.003095098 -0.000103046</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044954648</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011943943</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-845.629883722511</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630220942307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000337219796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630212583632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008358675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630224201608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011617976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630334231801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110030192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630334300674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630334611654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630334877984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630334925713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630334926163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630334926266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630334926295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-845.630334926</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.411563809878e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.042047304948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.815273167792e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604732.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206606 IEndB=      206606 NGot=  2818572288 MDV=  2341686557</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2341686557 LenY=  2341624612</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.411563809878D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2311.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-16T21:15:36.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.074678 0.283420 0.273912 0.497314 0.217229 0.145294 0.432614 0.465483 -0.473093 -0.463605 -0.536826 -0.506750 -0.542970 -0.518659 -0.402407 -0.365215 -0.451731 -0.450848 -0.268908 -0.264094 -0.254063 -0.251495 0.229620 0.252232 0.243193 0.245346 0.239965 0.243170 0.250616 0.224564 0.245274 0.243940 0.235317 0.234179 0.237118 0.236186</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.17432 0.81368 0.74457 0.52142 0.90551 0.91498 0.77950 -0.11191 -0.05174 0.23159 1.17434 0.81374 0.74652 0.50250 0.91004 0.90817 0.78239 -0.20281 -0.05128 0.18064 1.17434 0.81374 0.74862 0.48890 0.91076 0.91521 0.77711 -0.18658 -0.10464 0.22137 1.17434 0.81381 0.75406 0.45636 0.92176 0.91821 0.77034 -0.05741 -0.40655 0.20487 1.17435 0.81375 0.74752 0.49792 0.90566 0.90890 0.78448 -0.16520 -0.04185 0.17799 1.17434 0.81372 0.74896 0.49469 0.91259 0.90802 0.78341 -0.06924 -0.11404 0.19405 1.17436 0.81381 0.75382 0.45785 0.91607 0.91600 0.77236 -0.29787 -0.10020 0.19975 1.17434 0.81379 0.75445 0.45932 0.92404 0.90578 0.78009 -0.07072 -0.32527 0.16567 1.17434 0.81395 0.74772 0.57161 0.94280 0.91770 0.76415 0.16983 0.09174 0.24178 1.17435 0.81391 0.74944 0.57071 0.94798 0.89719 0.77621 0.18497 0.10646 0.22320 1.17436 0.81394 0.74884 0.57621 0.92284 0.93503 0.76081 0.15544 0.16918 0.24929 1.17436 0.81396 0.74993 0.56895 0.91609 0.94059 0.76218 0.10513 0.19052 0.24937 1.17436 0.81395 0.74906 0.56924 0.92336 0.91831 0.77721 0.15726 0.18942 0.24127 1.17437 0.81396 0.74975 0.57919 0.94283 0.91138 0.76299 0.20820 0.09898 0.24629 1.17437 0.81394 0.75196 0.56170 0.94395 0.89683 0.77591 0.17518 0.08457 0.22511 1.17436 0.81399 0.75091 0.54481 0.91554 0.92971 0.77267 0.02074 0.18710 0.24171 1.17438 0.81399 0.75154 0.56695 0.92359 0.92121 0.76857 0.14463 0.13286 0.24648 1.17438 0.81398 0.75217 0.55677 0.91460 0.92942 0.77007 0.07908 0.20031 0.24878 1.17440 0.81412 0.75343 0.53372 0.91047 0.92423 0.77241 -0.03154 0.17335 0.23684 1.17441 0.81410 0.75309 0.53756 0.93106 0.90857 0.76563 0.10172 0.03681 0.23782 1.17440 0.81413 0.75353 0.54143 0.92672 0.91596 0.76503 0.09522 0.04183 0.22458 1.17441 0.81413 0.75376 0.53875 0.93783 0.90506 0.76404 0.12437 0.01033 0.22721 0.51907 0.25538 0.51755 0.20313 0.51621 0.24522 0.51620 0.24250 0.51590 0.24876 0.51567 0.24614 0.51775 0.20441 0.51948 0.25940 0.51622 0.24363 0.51623 0.24300 0.51617 0.25465 0.51615 0.25658 0.51602 0.25363 0.51604 0.25453</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.078061 0.235756 0.241182 0.450209 0.196489 0.153498 0.394062 0.418501 -0.435605 -0.444418 -0.505922 -0.471076 -0.513452 -0.487945 -0.403527 -0.351535 -0.444182 -0.439557 -0.261439 -0.260761 -0.252815 -0.249881 0.225548 0.279323 0.238566 0.241293 0.235338 0.238181 0.277837 0.221122 0.240154 0.240766 0.229177 0.227268 0.230351 0.229435</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.63502698e-02 -2.48365572e-02 1.78433381e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0416 -0.0631 0.0454</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0881</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.4954 -108.4964 -135.3030</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1159 -1.8201 -1.0009</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2695 8.2685 -18.5381 -0.1159 -1.8201 -1.0009</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0554 -8.0309 -0.3586 1.1668 2.8277 3.1227 -0.1012 2.0985 1.2241 18.5234</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6790.9124 -1859.7514 -242.4749 6.8255 -87.7746 6.2552 1.3409 12.2501 -0.0452 -1453.6351 -1480.3073 -414.1305 -7.4247 22.8949 8.3512</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-845.6303349</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.29E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.423E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.6351351,6.1474546,-13.7825897,-0.0861923,-1.3531982,-0.7441625</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H14)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0163503 -0.0248366 0.0178433</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.07994167"
                        y3="-0.46148025"
                        z3="-0.0462599">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000025508 0.000013815 0.000140444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000381591 -0.000179226 0.000009710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000155621 0.000045263 -0.000046052</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000089747 0.000186374 -0.000017012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000558889 -0.000224638 -0.000046382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000128950 0.000181570 -0.000046936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000422887 0.000061463 0.000037393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000176440 -0.000486117 0.000099437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027854 0.000001738 0.000080148</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000251496 0.000040584 -0.000032986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000290818 -0.000176380 -0.000044581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000245370 -0.000168707 0.000019291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000213115 0.000305989 -0.000080772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000272033 0.000164721 -0.000000936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000254535 0.000106894 -0.000059768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000056181 -0.000041655 0.000007273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000208712 -0.000210721 -0.000033558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000108236 0.000269528 -0.000071235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005724 0.000137017 0.000103288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000147303 0.000061710 0.000039168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000079151 -0.000063580 -0.000061960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000042546 -0.000106589 -0.000006304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000162648 -0.000033244 -0.000077114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000061205 -0.000000558 0.000070418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000128604 0.000007867 0.000028349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000127975 0.000031049 -0.000021471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000027776 -0.000060560 0.000025194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000071828 -0.000089475 -0.000003387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000037241 -0.000013916 -0.000049323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000084923 0.000125621 0.000022505</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000010518 0.000134129 0.000019879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000101530 -0.000040102 0.000002341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000071589 -0.000041433 -0.000028768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003504 0.000042103 -0.000015891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003175 0.000021230 0.000034699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002938 -0.000001766 0.000004899</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.27479792"
                        y3="0.07659939"
                        z3="-0.13618022"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.41023712"
                        y3="-0.79005234"
                        z3="0.06779885"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.23639061"
                        y3="-1.88991039"
                        z3="-0.06659068"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.29579422"
                        y3="0.35366599"
                        z3="0.06526894"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.76564545"
                        y3="-0.23674819"
                        z3="0.08115944"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.58593813"
                        y3="-0.27250721"
                        z3="-0.15033614"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.96464255"
                        y3="1.15721909"
                        z3="-0.23364239"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1877732"
                        y3="-2.20345865"
                        z3="0.19184477"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.53878958"
                        y3="1.44345122"
                        z3="-0.53553605"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.08533399"
                        y3="-2.73631444"
                        z3="0.0615313"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54068919"
                        y3="-2.48534277"
                        z3="-0.22750319"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.82231765"
                        y3="1.95700053"
                        z3="-0.59099731"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.67177059"
                        y3="-1.70064931"
                        z3="-0.33471741"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.30611289"
                        y3="1.72682104"
                        z3="0.48102923"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.92175794"
                        y3="-1.02034392"
                        z3="0.39482465"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.78073508"
                        y3="0.5118276"
                        z3="-0.10239779"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2829029"
                        y3="1.71038666"
                        z3="-0.23031663"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.49299726"
                        y3="2.46847581"
                        z3="0.5547779"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.20490901"
                        y3="-0.45825568"
                        z3="0.40005606"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.74223546"
                        y3="1.87143505"
                        z3="0.22218691"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.39253016"
                        y3="0.91909497"
                        z3="0.08283298"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.03550906"
                        y3="-2.87985117"
                        z3="0.32985019"/>
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                        id="a24"
                        x3="0.29197446"
                        y3="2.0634749"
                        z3="-0.87803478"/>
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                        id="a25"
                        x3="0.23544905"
                        y3="-3.82224807"
                        z3="0.07089638"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.60735761"
                        y3="-3.57809497"
                        z3="-0.28394746"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.98765346"
                        y3="2.98691759"
                        z3="-0.92920237"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.65728747"
                        y3="-2.15046984"
                        z3="-0.50247225"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.37729678"
                        y3="2.19708292"
                        z3="0.81160349"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.81479142"
                        y3="-2.07806709"
                        z3="0.65344997"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.7391847"
                        y3="0.01481165"
                        z3="-0.29555212"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.40860728"
                        y3="2.77141966"
                        z3="-0.47739194"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.45850683"
                        y3="3.51064962"
                        z3="0.89132799"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.07022896"
                        y3="-1.08069021"
                        z3="0.65355192"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.66419822"
                        y3="2.46134873"
                        z3="0.26183932"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.39950055"
                        y3="1.35010206"
                        z3="0.08704835"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.23539999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H14/c1-3-7-18-15(5-1)11-14-21-20(18)13-12-17-10-9-16-6-2-4-8-19(16)22(17)21/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,12,13,11,9,10,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s5;s6;s3;s2;s4s9;s4;s8s10;s7s12;s5;s6;s7;s8;s15;s16;s17s19;s18s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000009135</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H14)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.07994"
                        y3="-0.46148"
                        z3="-0.04626"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.2748"
                        y3="0.0766"
                        z3="-0.13618"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.41024"
                        y3="-0.79005"
                        z3="0.0678"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.23639"
                        y3="-1.88991"
                        z3="-0.06659"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.29579"
                        y3="0.35367"
                        z3="0.06527"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.76565"
                        y3="-0.23675"
                        z3="0.08116"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.58594"
                        y3="-0.27251"
                        z3="-0.15034"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.96464"
                        y3="1.15722"
                        z3="-0.23364"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.18777"
                        y3="-2.20346"
                        z3="0.19185"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.53879"
                        y3="1.44345"
                        z3="-0.53554"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.08533"
                        y3="-2.73631"
                        z3="0.06153"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54069"
                        y3="-2.48534"
                        z3="-0.2275"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.82232"
                        y3="1.9570"
                        z3="-0.5910"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.67177"
                        y3="-1.70065"
                        z3="-0.33472"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.30611"
                        y3="1.72682"
                        z3="0.48103"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.92176"
                        y3="-1.02034"
                        z3="0.39483"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.78073"
                        y3="0.51183"
                        z3="-0.1024"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2829"
                        y3="1.71039"
                        z3="-0.23032"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.4930"
                        y3="2.46848"
                        z3="0.55478"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.20491"
                        y3="-0.45826"
                        z3="0.40006"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.74223"
                        y3="1.87144"
                        z3="0.22219"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.39253"
                        y3="0.9191"
                        z3="0.08283"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.03551"
                        y3="-2.87985"
                        z3="0.32985"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.29197"
                        y3="2.06347"
                        z3="-0.87804"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.23545"
                        y3="-3.82225"
                        z3="0.0709"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.60736"
                        y3="-3.5781"
                        z3="-0.28395"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.98765"
                        y3="2.98692"
                        z3="-0.9292"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.65729"
                        y3="-2.15047"
                        z3="-0.50247"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.3773"
                        y3="2.19708"
                        z3="0.8116"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.81479"
                        y3="-2.07807"
                        z3="0.65345"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.73918"
                        y3="0.01481"
                        z3="-0.29555"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.40861"
                        y3="2.77142"
                        z3="-0.47739"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.45851"
                        y3="3.51065"
                        z3="0.89133"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.07023"
                        y3="-1.08069"
                        z3="0.65355"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.6642"
                        y3="2.46135"
                        z3="0.26184"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.3995"
                        y3="1.3501"
                        z3="0.08705"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C 22 H 14"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.23539999999986</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H14/c1-3-7-18-15(5-1)11-14-21-20(18)13-12-17-10-9-16-6-2-4-8-19(16)22(17)21/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,12,13,11,9,10,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s5;s6;s3;s2;s4s9;s4;s8s10;s7s12;s5;s6;s7;s8;s15;s16;s17s19;s18s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29832.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000009135-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000009135</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000568 0.000143 0.016398 0.004236</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.102068e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1539.9874304803</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="1.079942"
                                 y3="-0.46148"
                                 z3="-0.04626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.274798"
                                 y3="0.076599"
                                 z3="-0.13618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.410237"
                                 y3="-0.790052"
                                 z3="0.067799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.236391"
                                 y3="-1.88991"
                                 z3="-0.066591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.295794"
                                 y3="0.353666"
                                 z3="0.065269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.765645"
                                 y3="-0.236748"
                                 z3="0.081159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.585938"
                                 y3="-0.272507"
                                 z3="-0.150336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.964643"
                                 y3="1.157219"
                                 z3="-0.233642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.187773"
                                 y3="-2.203459"
                                 z3="0.191845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.53879"
                                 y3="1.443451"
                                 z3="-0.535536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.085334"
                                 y3="-2.736314"
                                 z3="0.061531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.540689"
                                 y3="-2.485343"
                                 z3="-0.227503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.822318"
                                 y3="1.957001"
                                 z3="-0.590997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.671771"
                                 y3="-1.700649"
                                 z3="-0.334717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.306113"
                                 y3="1.726821"
                                 z3="0.481029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.921758"
                                 y3="-1.020344"
                                 z3="0.394825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.780735"
                                 y3="0.511828"
                                 z3="-0.102398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.282903"
                                 y3="1.710387"
                                 z3="-0.230317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.492997"
                                 y3="2.468476"
                                 z3="0.554778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.204909"
                                 y3="-0.458256"
                                 z3="0.400056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.742235"
                                 y3="1.871435"
                                 z3="0.222187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.39253"
                                 y3="0.919095"
                                 z3="0.082833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.035509"
                                 y3="-2.879851"
                                 z3="0.32985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.291974"
                                 y3="2.063475"
                                 z3="-0.878035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.235449"
                                 y3="-3.822248"
                                 z3="0.070896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.607358"
                                 y3="-3.578095"
                                 z3="-0.283947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.987653"
                                 y3="2.986918"
                                 z3="-0.929202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.657287"
                                 y3="-2.15047"
                                 z3="-0.502472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.377297"
                                 y3="2.197083"
                                 z3="0.811603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.814791"
                                 y3="-2.078067"
                                 z3="0.65345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.739185"
                                 y3="0.014812"
                                 z3="-0.295552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.408607"
                                 y3="2.77142"
                                 z3="-0.477392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.458507"
                                 y3="3.51065"
                                 z3="0.891328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.070229"
                                 y3="-1.08069"
                                 z3="0.653552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.664198"
                                 y3="2.461349"
                                 z3="0.261839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.399501"
                                 y3="1.350102"
                                 z3="0.087048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.23539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H14/c1-3-7-18-15(5-1)11-14-21-20(18)13-12-17-10-9-16-6-2-4-8-19(16)22(17)21/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,12,13,11,9,10,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s5;s6;s3;s2;s4s9;s4;s8s10;s7s12;s5;s6;s7;s8;s15;s16;s17s19;s18s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.460457 0.000000 2.514351 1.442884 0.000000 1.437116 2.481067 2.869214 0.000000 1.468059 2.593317 3.878500 2.484624 0.000000 3.854255 2.519869 1.464054 4.332559 5.095783 0.000000 2.515265 3.876514 5.027644 2.853660 1.450190 6.355901 0.000000 4.360501 2.900432 2.509763 5.192455 5.329845 1.442860 6.705309 0.000000 2.869445 2.477860 1.436174 2.457982 4.323210 2.523863 5.160812 3.825240 0.000000 2.547243 1.448262 2.472240 3.805584 3.095717 2.856968 4.484002 2.461266 3.774946 0.000000 2.485102 2.842756 2.454528 1.434485 3.799227 3.791609 4.285961 4.954703 1.386260 4.268074 0.000000 2.502529 3.807736 4.309412 1.442784 2.864553 5.771363 2.448498 6.601286 3.762544 5.001350 2.485014 0.000000 3.816923 2.477416 2.854842 4.942613 4.467686 2.480765 5.866355 1.439535 4.280761 1.383566 5.108046 6.237177 0.000000 2.887269 4.332832 5.178611 2.457394 2.504698 6.614853 1.442551 7.226314 4.913782 5.258756 3.753951 1.380792 6.605233 0.000000 2.563238 3.124945 4.507401 3.811159 1.434753 5.453277 2.456397 5.349399 5.266685 3.034333 5.002740 4.277776 4.271553 3.778626 0.000000 5.052117 3.845201 2.543171 5.251243 6.376085 1.431435 7.564520 2.460248 2.985906 4.287229 4.371776 6.655579 3.774133 7.658768 6.807402 0.000000 3.827055 5.074345 6.328664 4.281589 2.495608 7.585638 1.430042 7.773328 6.563722 5.417829 5.711750 3.743860 6.776988 2.485725 2.817863 8.850320 0.000000 5.788868 4.329322 3.820115 6.591779 6.723639 2.488056 8.115228 1.429621 5.007618 3.766005 6.240178 8.010341 2.499077 8.655802 6.627323 2.824557 9.143437 0.000000 3.843010 4.516058 5.907356 4.947110 2.478979 6.834702 2.831751 6.636423 6.623315 4.300554 6.240617 5.104819 5.461408 4.266704 1.401494 8.196099 2.432822 7.852114 0.000000 6.300679 4.987947 3.823613 6.614963 7.551943 2.469974 8.810018 2.833747 4.384800 5.124889 5.769820 8.031015 4.272888 8.993269 7.822824 1.400874 10.045228 2.439360 9.178413 0.000000 4.350511 5.340457 6.705241 5.149956 2.883283 7.799525 2.464200 7.753312 7.195184 5.352246 6.553159 4.902096 6.615281 3.770387 2.454099 9.135478 1.398345 9.037910 1.423963 10.217865 0.000000 6.619331 5.191238 4.333597 7.201071 7.709108 2.869930 9.060197 2.459979 5.238531 4.920988 6.585550 8.638430 3.778586 9.444520 7.751134 2.453963 10.183099 1.398384 9.031938 1.425808 10.180365 0.000000 3.961819 3.472446 2.197020 3.441290 5.411638 2.753351 6.215262 4.180759 1.093256 4.656179 2.142562 4.626864 4.928341 5.865596 6.331979 2.649514 7.625714 5.141483 7.695425 3.989254 8.277930 5.075687 0.000000 2.772750 2.195280 3.454669 4.144830 2.797957 3.944631 4.103237 3.441235 4.641230 1.091744 4.895249 5.115824 2.136342 5.087912 2.452987 5.374537 4.812296 4.633973 3.530372 6.181292 4.588267 5.877624 5.595769 0.000000 3.467226 3.937542 3.450001 2.180532 4.656534 4.675733 4.886244 5.926924 2.158858 5.356752 1.096301 2.681509 6.170270 4.058819 5.937005 5.023740 6.282823 7.149565 7.100632 6.404864 7.263060 7.358983 2.472331 5.961996 0.000000 3.478906 4.656764 4.902854 2.185581 3.959516 6.337749 3.449983 7.312518 4.064360 5.931060 2.681148 1.096238 7.096027 2.158786 5.368247 7.045011 4.635083 8.686001 6.168374 8.439951 5.874628 9.184631 4.735030 6.127092 2.410700 0.000000 4.699061 3.468820 3.948787 5.909485 5.125515 3.466717 6.503491 2.187718 5.369969 2.153246 6.167188 7.137500 1.096562 7.372637 4.691804 4.642409 7.254016 2.717746 5.701623 4.897641 6.918193 4.110145 6.000540 2.460094 7.232366 8.039271 0.000000 3.982237 5.423972 6.244261 3.458383 3.488506 7.687840 2.190556 8.313056 5.886392 6.317957 4.643713 2.160494 7.672316 1.096231 4.639901 8.699560 2.695019 9.742037 4.879345 10.046943 4.087550 10.524430 6.783677 6.079008 4.761958 2.507603 8.410118 0.000000 2.809325 2.850292 4.152898 4.182654 2.190625 4.860149 3.449971 4.585444 5.131126 2.460515 5.154627 4.935416 3.501780 4.665938 1.092302 6.213334 3.906261 5.775841 2.148441 7.109545 3.431656 6.927836 6.136334 2.012624 6.171289 6.005494 3.870030 5.602352 0.000000 5.202053 4.218726 2.789955 5.105713 6.602918 2.195149 7.660085 3.460745 2.670211 4.954489 3.999329 6.429158 4.669087 7.560921 7.209186 1.094124 9.008992 3.918234 8.607239 2.149517 9.434365 3.434799 1.978236 6.030202 4.448143 6.661291 5.612245 8.550877 6.727533 0.000000 4.690154 6.016412 7.203754 4.894440 3.478786 8.516885 2.177180 8.778699 7.289789 6.442947 6.297796 4.060269 7.812536 2.686734 3.914082 9.740739 1.096795 10.164717 3.433495 10.976377 2.170026 11.174792 8.319619 5.848796 6.719258 4.766283 8.302948 2.429355 5.001416 9.826454 0.000000 6.384488 4.946399 4.687381 7.332309 7.147658 3.472806 8.560678 2.179470 5.964149 4.091744 7.128890 8.717151 2.713867 9.236464 6.862742 3.921130 9.470501 1.096649 7.974490 3.440177 9.221567 2.170959 6.182241 4.770447 8.083584 9.464540 2.472163 10.315816 5.955506 5.014872 10.517112 0.000000 4.723818 5.175524 6.548199 5.917893 3.464220 7.310228 3.926013 6.932608 7.397853 4.720978 7.147826 6.168152 5.700721 5.357827 2.162962 8.674372 3.424721 8.026734 1.095711 9.541925 2.186946 9.258006 8.446181 3.905367 8.051870 7.235747 5.766219 5.952145 2.462367 9.175577 4.339477 8.019435 0.000000 7.210971 5.962383 4.705646 7.386484 8.508454 3.458345 9.723217 3.929378 5.031119 6.195324 6.401760 8.769106 5.368540 9.811605 8.836005 2.164835 10.993225 3.430141 10.201060 1.095656 11.216528 2.187267 4.429529 7.260107 6.900522 9.078351 5.976451 10.842528 8.138453 2.466123 11.898033 4.344971 10.579875 0.000000 5.445480 6.412264 7.788253 6.216655 3.978330 8.852944 3.458760 8.740890 8.289441 6.336323 7.627552 5.870735 7.551796 4.652727 3.444461 10.199531 2.171130 9.987541 2.190885 11.255251 1.095256 11.165206 9.371154 5.506215 8.306104 6.790953 7.761806 4.781936 4.330081 10.517171 2.510349 10.104653 2.522372 12.263615 0.000000 7.696861 6.259683 5.428940 8.296272 8.752229 3.965228 10.119200 3.455184 6.308794 5.894426 7.665020 9.733272 4.666763 10.531642 8.722663 3.442812 11.213219 2.170372 9.966496 2.189791 11.154745 1.095343 6.082424 6.798244 8.412849 10.273669 4.814180 11.612670 7.856268 4.330575 12.217900 2.510457 10.123989 2.517558 12.116033 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C22H14</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.084273"
                                 y3="0.467326"
                                 z3="-0.044359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.272041"
                                 y3="-0.066223"
                                 z3="-0.137482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.405089"
                                 y3="0.804697"
                                 z3="0.061555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.245726"
                                 y3="1.895169"
                                 z3="-0.066659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.296953"
                                 y3="-0.351824"
                                 z3="0.072267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.762438"
                                 y3="0.256103"
                                 z3="0.071735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.589905"
                                 y3="0.269515"
                                 z3="-0.140481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.965301"
                                 y3="-1.137708"
                                 z3="-0.241284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.178112"
                                 y3="2.217538"
                                 z3="0.183858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.539547"
                                 y3="-1.43284"
                                 z3="-0.5353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.097221"
                                 y3="2.745765"
                                 z3="0.056509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.55256"
                                 y3="2.485814"
                                 z3="-0.224618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.82467"
                                 y3="-1.942047"
                                 z3="-0.59379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.68124"
                                 y3="1.697032"
                                 z3="-0.327044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.301256"
                                 y3="-1.724288"
                                 z3="0.490406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.91678"
                                 y3="1.044229"
                                 z3="0.380537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.781829"
                                 y3="-0.51886"
                                 z3="-0.087562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.285472"
                                 y3="-1.686311"
                                 z3="-0.241026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.485336"
                                 y3="-2.469912"
                                 z3="0.569038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.201878"
                                 y3="0.486588"
                                 z3="0.382823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.737638"
                                 y3="-1.877765"
                                 z3="0.239231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.3933"
                                 y3="-0.890651"
                                 z3="0.067389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.023918"
                                 y3="2.897092"
                                 z3="0.318123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.290103"
                                 y3="-2.05632"
                                 z3="-0.874206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.251064"
                                 y3="3.831188"
                                 z3="0.064472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.623182"
                                 y3="3.57823"
                                 z3="-0.282729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.99254"
                                 y3="-2.971967"
                                 z3="-0.930733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.668812"
                                 y3="2.143155"
                                 z3="-0.492567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.369818"
                                 y3="-2.190768"
                                 z3="0.818955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.806939"
                                 y3="2.10202"
                                 z3="0.637676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.742576"
                                 y3="-0.025493"
                                 z3="-0.278647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.414096"
                                 y3="-2.747327"
                                 z3="-0.486666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.446217"
                                 y3="-3.511379"
                                 z3="0.907265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.065805"
                                 y3="1.112444"
                                 z3="0.632618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.657429"
                                 y3="-2.470792"
                                 z3="0.2827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.401765"
                                 y3="-1.318168"
                                 z3="0.069276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 22 H 14"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.23539999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C22H14/c1-3-7-18-15(5-1)11-14-21-20(18)13-12-17-10-9-16-6-2-4-8-19(16)22(17)21/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,12,13,11,9,10,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s5;s6;s3;s2;s4s9;s4;s8s10;s7s12;s5;s6;s7;s8;s15;s16;s17s19;s18s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6878605 0.1765920 0.1427400</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 66934 LenC2= 11315 LenP2D= 36908.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 248 RedAO= T EigKep= 1.95D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 242 242 242 242 242 MxSgAt= 36 MxSgA2= 36.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-845.388172616587</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.491187166247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103014549661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.607663181694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116476015447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.449988525620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.157674656075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.612138138943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162149613323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630105787129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017967648186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630218159488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112372359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630225701003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007541515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630332636298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106935295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630332075545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000560753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630333225828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001150283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630333378179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630333433950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630333434759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630333434840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-845.630333434870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-845.630333435</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.411563840096e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.042047331800e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.815273183875e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484605140.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      207014 IEndB=      207014 NGot=  2818572288 MDV=  2341686149</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2341686149 LenY=  2341624204</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571676 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=484408918.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 1.50D+03 1.97D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.63D+02 1.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.62D+00 1.15D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 7.41D-04 1.85D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.95D-07 2.64D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.73D-11 2.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 6.50D-15 6.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.25D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 534 with 111 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 269.92 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">445.982 3.708 267.196 9.738 2.099 96.586</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">891.792 11.243 642.406 35.311 10.327 158.820</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2648.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-16T21:21:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-9.92357 -9.92293 -9.92287 -9.92143 -9.92052 -9.91895 -9.91839 -9.91717 -9.90887 -9.90847 -9.90841 -9.90832 -9.90798 -9.90789 -9.90789 -9.90777 -9.90768 -9.90744 -9.90743 -9.90653 -9.90591 -9.90538 -0.81039 -0.79350 -0.77010 -0.74604 -0.72797 -0.70897 -0.69669 -0.67514 -0.66850 -0.64926 -0.64571 -0.58058 -0.57530 -0.56647 -0.54991 -0.54317 -0.52809 -0.49339 -0.47763 -0.47450 -0.45527 -0.44576 -0.43365 -0.42525 -0.41668 -0.39980 -0.38907 -0.38533 -0.38223 -0.37863 -0.37157 -0.36698 -0.35777 -0.35401 -0.34995 -0.34740 -0.32887 -0.32158 -0.31960 -0.30993 -0.30098 -0.29567 -0.28298 -0.28064 -0.27602 -0.25828 -0.24721 -0.22653 -0.21678 -0.19105 -0.18858</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="175">-0.07885 -0.07821 -0.05277 -0.04324 -0.02026 -0.00665 0.02049 0.04265 0.07700 0.08931 0.10021 0.10418 0.10867 0.11284 0.12025 0.12434 0.12809 0.13086 0.13278 0.13990 0.14580 0.14978 0.16464 0.16977 0.17947 0.19019 0.19645 0.20156 0.21058 0.21301 0.21796 0.22022 0.22373 0.23064 0.23550 0.24173 0.25332 0.25765 0.26159 0.26987 0.27676 0.28063 0.28553 0.28798 0.30197 0.30520 0.31411 0.31916 0.31946 0.32380 0.32801 0.33486 0.33772 0.34336 0.34904 0.35218 0.35468 0.35880 0.36108 0.36911 0.37163 0.37334 0.37856 0.38062 0.38444 0.38663 0.39516 0.39715 0.39961 0.40013 0.40623 0.40951 0.41411 0.42015 0.42547 0.43127 0.43259 0.44777 0.45131 0.45526 0.47099 0.47548 0.48217 0.48705 0.49746 0.50213 0.50631 0.52813 0.53749 0.54644 0.55225 0.56174 0.56556 0.58926 0.59289 0.60297 0.60779 0.61564 0.62232 0.63061 0.63483 0.65094 0.65851 0.66894 0.67778 0.69977 0.70488 0.73021 0.74488 0.75911 0.76482 0.77694 0.80599 0.82776 0.83203 0.86015 0.88227 0.91260 0.93218 0.93493 0.94466 0.95941 0.96678 0.97287 0.98446 0.98837 1.00055 1.00508 1.01206 1.01803 1.02748 1.04656 1.10602 1.12696 1.14348 1.14454 1.17397 1.18224 1.19933 1.22260 1.22422 1.24836 1.25169 1.27283 1.27710 1.30140 1.35034 1.36149 1.42253 1.43692 1.46885 1.48812 1.50752 22.24338 22.42477 22.47068 22.50007 22.52562 22.57291 22.57396 22.59317 22.59601 22.63183 22.65676 22.68156 22.68496 22.69519 22.72374 22.76368 22.76800 22.77283 22.78244 22.78915 22.79511 22.81468</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">0.078058 0.235770 0.241170 0.450211 0.196507 0.153490 0.394064 0.418507 -0.435604 -0.444421 -0.505925 -0.471077 -0.513453 -0.487948 -0.403536 -0.351532 -0.444191 -0.439554 -0.261441 -0.260759 -0.252815 -0.249881 0.225548 0.279323 0.238567 0.241293 0.235339 0.238182 0.277837 0.221121 0.240155 0.240765 0.229179 0.227267 0.230351 0.229435</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.078058 0.235770 0.241170 0.450211 0.196507 0.153490 0.394064 0.418507 -0.210056 -0.165099 -0.267358 -0.229784 -0.278114 -0.249765 -0.125699 -0.130411 -0.204036 -0.198790 -0.032262 -0.033492 -0.022465 -0.020446</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.63931399e-02 2.48071882e-02 1.78554682e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.45981914e+02 3.70791818e+00 2.67196047e+02 9.73781830e+00 2.09902336e+00 9.65856123e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.6424 -3.7336 -0.0005 -0.0004 0.0004 3.3883 45.9174 70.9136 97.3074</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="36">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="36">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">278.10955</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 0.00167 8.4E-4 -0.00167 1.0 0.00188 -8.4E-4 -0.00188 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03301 0.00848 0.00685</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.68786 0.17659 0.14274</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">745137.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="102">66.05 102.01 140.00 165.34 221.14 282.04 322.46 351.56 377.25 440.90 444.19 575.04 586.34 599.41 619.53 668.51 700.79 714.73 739.72 755.16 775.44 801.50 821.85 831.04 859.68 934.42 944.78 966.35 1031.42 1052.31 1088.65 1092.34 1114.07 1123.94 1133.79 1152.94 1187.52 1213.30 1232.35 1233.29 1252.98 1269.38 1284.80 1371.86 1377.15 1392.61 1407.93 1419.88 1421.23 1424.87 1428.95 1455.36 1492.89 1506.39 1559.25 1619.93 1659.11 1674.81 1686.36 1693.08 1704.62 1763.43 1769.00 1784.35 1791.29 1797.38 1830.66 1858.43 1912.79 1952.88 1998.03 2007.76 2020.76 2037.01 2041.44 2050.73 2075.82 2083.18 2140.35 2155.41 2190.91 2209.22 2256.14 2300.88 2316.01 2321.39 2337.64 2345.58 4488.55 4490.52 4491.04 4495.73 4497.80 4507.87 4509.07 4525.57 4530.97 4541.66 4549.27 4558.50 4560.63 4576.38</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.283808</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.298767</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.299711</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.242100</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-845.346526</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-845.331566</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-845.330622</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-845.388234</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">187.479</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">64.857</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">121.254</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.767</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.182</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">185.702</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">58.896</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">44.305</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.986</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.968</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.128</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.951</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.508</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.184</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.899</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.626</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.845</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.170</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.804</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.926</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.771</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.647</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.381</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.698</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.369</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.766</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.471</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.964</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.772</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.454</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.935</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.780</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.434</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.904</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.404</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.857</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.328</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.753</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.279</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.691</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.852</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.257</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.666</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.869</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.219</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.624</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.880</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.195</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.599</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.164</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.568</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.913</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.124</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.530</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.094</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.502</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.934</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.080</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.490</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.955</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.037</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.454</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.152899e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.184406</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">44.173726</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.127252e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.104666</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">9.451343</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.182297e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.260779</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.021147</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.659114e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.818960</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.701236</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0417 0.0631 0.0454</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0882</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.4835 -108.4926 -135.3173</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1035 1.7291 0.9617</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.2809 8.2719 -18.5528 -0.1035 1.7291 0.9617</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.8320 4.8811 -0.1055 -0.8658 -3.7301 3.0543 0.3757 -3.5244 1.4180 18.5478</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6789.8419 -1859.4822 -242.4088 -1.3197 94.8112 -2.5531 -0.4710 0.4881 1.6849 -1453.7888 -1480.9742 -414.0071 7.8071 -19.3021 4.6690</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="175">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="73">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-845.6303334</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.88E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.431E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2838078</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2987673</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C22H14)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0163616 -0.0248332 0.0178483</array>
                  <array dataType="xsd:double"
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                  </atom>
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                        id="a2"
                        x3="-0.274798"
                        y3="0.076599"
                        z3="-0.13618"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.410237"
                        y3="-0.790052"
                        z3="0.067799"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.236391"
                        y3="-1.88991"
                        z3="-0.066591"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.295794"
                        y3="0.353666"
                        z3="0.065269"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.765645"
                        y3="-0.236748"
                        z3="0.081159"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.585938"
                        y3="-0.272507"
                        z3="-0.150336"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.964643"
                        y3="1.157219"
                        z3="-0.233642"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.187773"
                        y3="-2.203459"
                        z3="0.191845"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.53879"
                        y3="1.443451"
                        z3="-0.535536"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.085334"
                        y3="-2.736314"
                        z3="0.061531"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.540689"
                        y3="-2.485343"
                        z3="-0.227503"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.822318"
                        y3="1.957001"
                        z3="-0.590997"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.671771"
                        y3="-1.700649"
                        z3="-0.334717"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.306113"
                        y3="1.726821"
                        z3="0.481029"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.921758"
                        y3="-1.020344"
                        z3="0.394825"/>
                  <atom elementType="C"
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                        y3="0.511828"
                        z3="-0.102398"/>
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                        z3="-0.230317"/>
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                        y3="2.468476"
                        z3="0.554778"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.204909"
                        y3="-0.458256"
                        z3="0.400056"/>
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                        id="a21"
                        x3="4.742235"
                        y3="1.871435"
                        z3="0.222187"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.39253"
                        y3="0.919095"
                        z3="0.082833"/>
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                        id="a23"
                        x3="-2.035509"
                        y3="-2.879851"
                        z3="0.32985"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.291974"
                        y3="2.063475"
                        z3="-0.878035"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.235449"
                        y3="-3.822248"
                        z3="0.070896"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.607358"
                        y3="-3.578095"
                        z3="-0.283947"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.987653"
                        y3="2.986918"
                        z3="-0.929202"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.657287"
                        y3="-2.15047"
                        z3="-0.502472"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.377297"
                        y3="2.197083"
                        z3="0.811603"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.814791"
                        y3="-2.078067"
                        z3="0.65345"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.739185"
                        y3="0.014812"
                        z3="-0.295552"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.408607"
                        y3="2.77142"
                        z3="-0.477392"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.458507"
                        y3="3.51065"
                        z3="0.891328"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.070229"
                        y3="-1.08069"
                        z3="0.653552"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.664198"
                        y3="2.461349"
                        z3="0.261839"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.399501"
                        y3="1.350102"
                        z3="0.087048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.23539999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C22H14/c1-3-7-18-15(5-1)11-14-21-20(18)13-12-17-10-9-16-6-2-4-8-19(16)22(17)21/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,12,13,11,9,10,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:36C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s5;s6;s3;s2;s4s9;s4;s8s10;s7s12;s5;s6;s7;s8;s15;s16;s17s19;s18s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
